1RWQ
 
 | | Human Dipeptidyl peptidase IV in complex with 5-aminomethyl-6-(2,4-dichloro-phenyl)-2-(3,5-dimethoxy-phenyl)-pyrimidin-4-ylamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE, Dipeptidyl peptidase IV | | Authors: | Hennig, M, Thoma, R, Stihle, M. | | Deposit date: | 2003-12-17 | | Release date: | 2004-12-17 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aminomethylpyrimidines as novel DPP-IV inhibitors: a 10(5)-fold activity increase by optimization of aromatic substituents
Bioorg.Med.Chem.Lett., 14, 2004
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3BUH
 | | BACE-1 complexed with compound 4 | | Descriptor: | 4-(2-aminoethyl)-2-cyclohexylphenol, beta-secretase 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2008-01-02 | | Release date: | 2008-03-11 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
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3BRA
 | | BACE-1 complexed with compound 1 | | Descriptor: | 4-(2-aminoethyl)phenol, Beta-secretase 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2007-12-21 | | Release date: | 2008-03-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
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3BUF
 | | BACE-1 complexed with compound 2 | | Descriptor: | 4-[(2R)-2-aminopropyl]phenol, Beta-secretase 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2008-01-02 | | Release date: | 2008-03-11 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
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3BUG
 | | BACE-1 complexed with compound 3 | | Descriptor: | 4-(2-aminoethyl)-2-ethylphenol, BETA-SECRETASE 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2008-01-02 | | Release date: | 2008-03-11 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
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5SFC
 | | Crystal Structure of human phosphodiesterase 10 in complex with | | Descriptor: | 3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SDW
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-N,4-N,2-trimethyl-3-N-(2-phenyl-1H-benzimidazol-5-yl)pyrazole-3,4-dicarboxamide | | Descriptor: | MAGNESIUM ION, N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEN
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(1-quinolin-2-ylimidazol-4-yl)pyrazole-3-carboxamide | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SF3
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(1H-pyrazol-5-ylmethyl)pyrazole-3,4-dicarboxamide | | Descriptor: | 1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFJ
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-3,4-dicarboxamide | | Descriptor: | 1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(pyridin-2-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SDV
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-N-(1,3-oxazol-4-ylmethyl)-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide | | Descriptor: | 1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEL
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-methyl-5-pyridin-2-ylpyrazol-3-yl)pyrazole-3-carboxamide | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SF0
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(3-pyridin-2-yl-1H-pyrazol-5-yl)pyrazole-3-carboxamide | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[5-(pyridin-2-yl)-1H-pyrazol-3-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFV
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-(1-cyclopentylpyrazol-3-yl)-2-methylpyrazole-3-carboxamide | | Descriptor: | 4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-1H-pyrazol-3-yl)-1-methyl-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFQ
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpyrazole-3-carboxamide | | Descriptor: | 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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